Structure Database (LMSD)

Common Name
Quercetin 3-(2'''-caffeylsophoroside)
Systematic Name
Synonyms
LM ID
LMPK12112149
Formula
C36H36O20
Exact Mass
Calculate m/z
788.18
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
NWOCYFGKUMMLPD-ZJNIXLGPSA-N
InChi (Click to copy)
InChI=1S/C36H36O20/c37-11-22-26(46)29(49)33(54-24(45)6-2-13-1-4-16(40)18(42)7-13)35(52-22)56-34-30(50)27(47)23(12-38)53-36(34)55-32-28(48)25-20(44)9-15(39)10-21(25)51-31(32)14-3-5-17(41)19(43)8-14/h1-10,22-23,26-27,29-30,33-44,46-47,49-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30+,33-,34-,35+,36+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(O)C=5)=O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0064
PubChem CID
100927064

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 655.08
Topological Polar Surface Area 340.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 3.29
Molar Refractivity 190.49

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Created at
-
Updated at
10th Dec 2021